In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP05029AA6
Common Name	PGP(O-14:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-tetradecyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-32:4); PGP(O-14:0/18:4)
Exact Mass	780.4343 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C38H70O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	MRDZAXZGRONYBP-KRARKZCESA-N
InChI	InChI=1S/C38H70O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(40)50-37( 35-49-52(44,45)48-33-36(39)32-47-51(41,42)43)34-46-31-29-27-25-23-21-16-14-12-10 -8-6-4-2/h5,7,11,13,17-18,20,22,36-37,39H,3-4,6,8-10,12,14-16,19,21,23-35H2,1-2H 3,(H,44,45)(H2,41,42,43)/b7-5-,13-11-,18-17-,22-20-/t36-,37+/m0/s1
SMILES	[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O )=O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)